N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C17H17F3N6OS2 — CID 43070496

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C(C)C)s1
InChIInChI=1S/C17H17F3N6OS2/c1-4-28-16-25-24-15(29-16)23-14(27)11-8-22-26(13(11)9(2)3)12-6-5-10(7-21-12)17(18,19)20/h5-9H,4H2,1-3H3,(H,23,24,27)
InChIKeyGXZMBWFKOQMSKZ-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.63
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 43070496) has the molecular formula C17H17F3N6OS2 and a molecular weight of 442.49 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID43070496
Molecular FormulaC17H17F3N6OS2
Molecular Weight442.49 g/mol
Exact Mass442.09
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C(C)C)s1
InChIInChI=1S/C17H17F3N6OS2/c1-4-28-16-25-24-15(29-16)23-14(27)11-8-22-26(13(11)9(2)3)12-6-5-10(7-21-12)17(18,19)20/h5-9H,4H2,1-3H3,(H,23,24,27)
InChIKeyGXZMBWFKOQMSKZ-UHFFFAOYSA-N
XLogP4.63
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-butyl-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46429671
N-(4-methylphenyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46430085
N-(3-methyl-2-phenylbutyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 71685182
(2R)-2-[[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119369745
N-[(2R)-2-(ethylamino)propyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 120654935
N-(3-acetamidophenyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39038518
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 38046765
N-[2-(N-methylanilino)propyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55721330
N-[2-(tert-butylamino)-2-oxoethyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 43070304
N-(3-ethoxypropyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39045341
5-propan-2-yl-N-(thiophen-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39041012
N'-(2-methylbenzoyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbohydrazide
CID 46480692

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 43070496) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is CCSc1nnc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C(C)C)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is GXZMBWFKOQMSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6OS2/c1-4-28-16-25-24-15(29-16)23-14(27)11-8-22-26(13(11)9(2)3)12-6-5-10(7-21-12)17(18,19)20/h5-9H,4H2,1-3H3,(H,23,24,27).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 43070496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).